4-[[4-[4-(benzenesulfonyl)phenyl]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide

C25H22N4O3S — CID 58716809

IUPAC4-[[4-[4-(benzenesulfonyl)phenyl]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(Nc2nccc(-c3ccc(S(=O)(=O)c4ccccc4)cc3)n2)cc1
InChIInChI=1S/C25H22N4O3S/c1-29(2)24(30)19-8-12-20(13-9-19)27-25-26-17-16-23(28-25)18-10-14-22(15-11-18)33(31,32)21-6-4-3-5-7-21/h3-17H,1-2H3,(H,26,27,28)
InChIKeyXXWZEHNAPJEEQY-UHFFFAOYSA-N
MW458.54 g/mol
LogP4.42
Rot. Bonds6

About 4-[[4-[4-(benzenesulfonyl)phenyl]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide

4-[[4-[4-(benzenesulfonyl)phenyl]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide (PubChem CID 58716809) has the molecular formula C25H22N4O3S and a molecular weight of 458.54 g/mol. Its IUPAC name is 4-[[4-[4-(benzenesulfonyl)phenyl]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[4-[4-(benzenesulfonyl)phenyl]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide
PubChem CID58716809
Molecular FormulaC25H22N4O3S
Molecular Weight458.54 g/mol
Exact Mass458.14
IUPAC Name4-[[4-[4-(benzenesulfonyl)phenyl]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(Nc2nccc(-c3ccc(S(=O)(=O)c4ccccc4)cc3)n2)cc1
InChIInChI=1S/C25H22N4O3S/c1-29(2)24(30)19-8-12-20(13-9-19)27-25-26-17-16-23(28-25)18-10-14-22(15-11-18)33(31,32)21-6-4-3-5-7-21/h3-17H,1-2H3,(H,26,27,28)
InChIKeyXXWZEHNAPJEEQY-UHFFFAOYSA-N
XLogP4.42
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(benzenesulfonyl)phenyl]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[4-[4-(benzenesulfonyl)phenyl]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide (CID 58716809) is 4-[[4-[4-(benzenesulfonyl)phenyl]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[4-[4-(benzenesulfonyl)phenyl]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[4-[4-(benzenesulfonyl)phenyl]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(Nc2nccc(-c3ccc(S(=O)(=O)c4ccccc4)cc3)n2)cc1.
What is the InChIKey of 4-[[4-[4-(benzenesulfonyl)phenyl]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide?
The InChIKey is XXWZEHNAPJEEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3S/c1-29(2)24(30)19-8-12-20(13-9-19)27-25-26-17-16-23(28-25)18-10-14-22(15-11-18)33(31,32)21-6-4-3-5-7-21/h3-17H,1-2H3,(H,26,27,28).
What are the key properties of 4-[[4-[4-(benzenesulfonyl)phenyl]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide?
4-[[4-[4-(benzenesulfonyl)phenyl]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide has a molecular weight of 458.54 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(benzenesulfonyl)phenyl]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 58716809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).